5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H22BrN3O3 — CID 4775382

IUPAC5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C26H22BrN3O3/c1-3-33-19-14-8-16(9-15-19)23-22-24(29-28-23)26(31)30(18-12-10-17(27)11-13-18)25(22)20-6-4-5-7-21(20)32-2/h4-15,25H,3H2,1-2H3,(H,28,29)
InChIKeyXXUNLIARTXNKPG-UHFFFAOYSA-N
MW504.38 g/mol
LogP6.00
Rot. Bonds6

About 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4775382) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4775382
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C26H22BrN3O3/c1-3-33-19-14-8-16(9-15-19)23-22-24(29-28-23)26(31)30(18-12-10-17(27)11-13-18)25(22)20-6-4-5-7-21(20)32-2/h4-15,25H,3H2,1-2H3,(H,28,29)
InChIKeyXXUNLIARTXNKPG-UHFFFAOYSA-N
XLogP6.00
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-(4-bromophenyl)-4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467342
(4S)-5-(4-bromophenyl)-4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467358
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1489782
ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 44825113
(4R)-4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40994923
(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467413
4-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3729341
(4R)-3-(4-bromophenyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467422
4-(2,5-dimethoxyphenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 5345148
(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40793729
ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467482

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4775382) is 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XXUNLIARTXNKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-3-33-19-14-8-16(9-15-19)23-22-24(29-28-23)26(31)30(18-12-10-17(27)11-13-18)25(22)20-6-4-5-7-21(20)32-2/h4-15,25H,3H2,1-2H3,(H,28,29).
What are the key properties of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 504.38 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4775382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).